BioLiP

PDB

BioLiP

PDB CCD ID:

BOH

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O3 S

InChI:

InChI=1S/C14H15N3O3S/c1-7(15)13(20)17-14-16-11(8(2)18)12(21-14)9-4-3-5-10(19)6-9/h3-7,19H,15H2,1-2H3,(H,16,17,20)/t7-/m1/s1

InChIKey:

GDTJBYZKZGXLNU-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
CACTVS 3.385	C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N

Name:

(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide

ChEMBL:

CHEMBL4639771

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).